(1S,2R,5S,8R)-5-(phenylmethoxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol

C16H23NO4 — CID 54264930

IUPAC(1S,2R,5S,8R)-5-(phenylmethoxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol
SMILESO[C@@H]1CC[C@@H](COCc2ccccc2)N2C[C@@H](O)[C@@H](O)C12
InChIInChI=1S/C16H23NO4/c18-13-7-6-12(17-8-14(19)16(20)15(13)17)10-21-9-11-4-2-1-3-5-11/h1-5,12-16,18-20H,6-10H2/t12-,13+,14+,15?,16+/m0/s1
InChIKeyRGCDHVPMXKVYRV-QCFNQLOMSA-N
MW293.36 g/mol
LogP0.13
Rot. Bonds4

About (1S,2R,5S,8R)-5-(phenylmethoxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol

(1S,2R,5S,8R)-5-(phenylmethoxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol (PubChem CID 54264930) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (1S,2R,5S,8R)-5-(phenylmethoxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol.

Molecular Properties

Compound Name(1S,2R,5S,8R)-5-(phenylmethoxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol
PubChem CID54264930
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(1S,2R,5S,8R)-5-(phenylmethoxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol
SMILESO[C@@H]1CC[C@@H](COCc2ccccc2)N2C[C@@H](O)[C@@H](O)C12
InChIInChI=1S/C16H23NO4/c18-13-7-6-12(17-8-14(19)16(20)15(13)17)10-21-9-11-4-2-1-3-5-11/h1-5,12-16,18-20H,6-10H2/t12-,13+,14+,15?,16+/m0/s1
InChIKeyRGCDHVPMXKVYRV-QCFNQLOMSA-N
XLogP0.13
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(1R)-1-(4-phenylphenyl)ethoxy]pentyl]piperidine-3,4,5-triol
CID 118720305
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-(5-phenylmethoxypentyl)piperidine-3,4,5-triol
CID 118719886
(2R,3S,4R,5S)-2-(hydroxymethyl)-1-[5-[(4-phenylphenyl)methoxy]pentyl]piperidine-3,4,5-triol
CID 118411065
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(4-phenylphenyl)methoxy]pentyl]piperidine-3,4,5-triol
CID 118411070
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(4-phenylphenyl)methoxy]pentyl]piperidine-3,4,5-triol
CID 118411073
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(2-phenylphenyl)methoxy]pentyl]piperidine-3,4,5-triol
CID 118411076
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(2-phenylphenyl)methoxy]pentyl]piperidine-3,4,5-triol
CID 118411153
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[[4-(4-methylphenyl)phenyl]methoxy]pentyl]piperidine-3,4,5-triol
CID 118719902
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(3-phenylphenyl)methoxy]pentyl]piperidine-3,4,5-triol
CID 118719919
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(1S)-1-(4-phenylphenyl)ethoxy]pentyl]piperidine-3,4,5-triol
CID 118720302
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(1R)-1-(4-phenylphenyl)ethoxy]pentyl]piperidine-3,4,5-triol
CID 118720303
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(1S)-1-(4-phenylphenyl)ethoxy]pentyl]piperidine-3,4,5-triol
CID 118720304

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,8R)-5-(phenylmethoxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol?
The IUPAC name of (1S,2R,5S,8R)-5-(phenylmethoxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol (CID 54264930) is (1S,2R,5S,8R)-5-(phenylmethoxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol.
What is the SMILES notation for (1S,2R,5S,8R)-5-(phenylmethoxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol?
The canonical SMILES for (1S,2R,5S,8R)-5-(phenylmethoxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol is O[C@@H]1CC[C@@H](COCc2ccccc2)N2C[C@@H](O)[C@@H](O)C12.
What is the InChIKey of (1S,2R,5S,8R)-5-(phenylmethoxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol?
The InChIKey is RGCDHVPMXKVYRV-QCFNQLOMSA-N. The full InChI is InChI=1S/C16H23NO4/c18-13-7-6-12(17-8-14(19)16(20)15(13)17)10-21-9-11-4-2-1-3-5-11/h1-5,12-16,18-20H,6-10H2/t12-,13+,14+,15?,16+/m0/s1.
What are the key properties of (1S,2R,5S,8R)-5-(phenylmethoxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol?
(1S,2R,5S,8R)-5-(phenylmethoxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol has a molecular weight of 293.36 g/mol, XLogP of 0.13, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,8R)-5-(phenylmethoxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol is sourced from PubChem (CID 54264930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).